Methyl 4-Formylbenzoate
PubChem CID: 15294
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| Compound Synonyms | METHYL 4-FORMYLBENZOATE, 1571-08-0, Methyl p-formylbenzoate, 4-Carbomethoxybenzaldehyde, Benzoic acid, 4-formyl-, methyl ester, Methyl terephthalaldehydate, 4-(Methoxycarbonyl)benzaldehyde, Methyl-p-formyl benzoate, p-Carbomethoxybenzaldehyde, 4-Formylbenzoic Acid Methyl Ester, Methyl terephthaldehydate, Methyl benzaldehyde-4-carboxylate, Terephthalaldehydic acid, methyl ester, p-Formylbenzoic acid methyl ester, methyl4-formylbenzoate, 4-Carboxybenzaldehyde methyl ester, 2-Methoxycarbonylbenzaldehyde, MFCD00006950, p-Methoxycarbonylbenzaldehyde, NSC 28459, CCRIS 6063, methyl-4-formylbenzoate, HSDB 5842, EINECS 216-385-5, p-(Methoxycarbonyl)benzaldehyde, DTXSID4025610, NH766742VV, NSC-28459, Terephthalaldehydic Acid Methyl Ester, DTXCID005610, 4-formyl-benzoic acid methyl ester, METHYL 4-FORMYLBENZOATE [HSDB], CAS-1571-08-0, Methyl 4-FormYl-Benzoate, UNII-NH766742VV, Methyl pformylbenzoate, methyl p formylbenzoate, Methyl 4-formylbezoate, methyl 4 formylbenzoate, pCarbomethoxybenzaldehyde, p-carbomethoxybenzaldehye, 4Carbomethoxybenzaldehyde, 4-Carbmethoxybenzaldehyde, methyl-4-formyl-benzoate, 4-carbomethoxy benzaldehyde, 4-methoxycarbonylbenzaldehyde, SCHEMBL79533, 4-formyl benzoic acid methyl, MLS002415742, 4(Methoxycarbonyl)benzaldehyde, METHYL-P-FORMYLBENZOATE, Methyl benzaldehyde4carboxylate, Methyl 4-formylbenzoate, 99%, pFormylbenzoic acid methyl ester, 4-formylbenzoic acid methylester, CHEMBL1607943, methyl 4-formylbenzenecarboxylate, 4Carboxybenzaldehyde methyl ester, 4-HC(O)-C6H4-COOCH3, 4-formylbenzoic acid, methyl ester, ALBB-026582, NSC28459, STR02252, Tox21_202369, Tox21_303302, AB9721, BBL011959, Benzoic acid, 4formyl, methyl ester, STK199271, AKOS000268627, AS-5672, CS-W009013, FM29140, PARA(METHOXYCARBONYL)BENZALDEHYDE, NCGC00091198-01, NCGC00091198-02, NCGC00091198-03, NCGC00091198-04, NCGC00257074-01, NCGC00259918-01, AC-23115, AC-24989, BP-12332, HY-78000, SMR001252203, SY003456, 4-FORMYL BENZOIC ACID, METHYL ESTER, DB-012901, NS00021702, T0012, EN300-15457, Q27284866, Z18297598, 216-385-5 |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)cccccc6))C=O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P10275, P10828, Q03181, P04150, P11473, P19838 |
| Iupac Name | methyl 4-formylbenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT94 |
| Xlogp | 1.7 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEIOASZZURHTHB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.148 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.642 |
| Synonyms | METHYL 4-formylbenzoic acid, benzoic acid,4-formyl-,methyl ester |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)OC, cC=O |
| Compound Name | Methyl 4-Formylbenzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.968492 |
| Inchi | InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3 |
| Smiles | COC(=O)C1=CC=C(C=C1)C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644128